About 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (PubChem CID 86274202) has the molecular formula C27H37ClN8O3
and a molecular weight of 557.10 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
Molecular Properties
| Compound Name | 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine |
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| PubChem CID | 86274202 |
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| Molecular Formula | C27H37ClN8O3 |
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| Molecular Weight | 557.10 g/mol |
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| Exact Mass | 556.27 |
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| IUPAC Name | 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine |
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| SMILES | NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1 |
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| InChI | InChI=1S/C27H37ClN8O3/c28-21-3-6-24-23(19-21)25(33-27(32-24)34-26(30)31)20-1-4-22(5-2-20)36-10-8-35(9-11-36)12-14-38-16-18-39-17-15-37-13-7-29/h1-6,19H,7-18,29H2,(H4,30,31,32,33,34) |
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| InChIKey | VYKKGVOZMCEHOR-UHFFFAOYSA-N |
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| XLogP | 1.99 |
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| TPSA | 150.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.10 |
| LogP ≤ 5 | 1.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (CID 86274202) is 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The InChIKey is VYKKGVOZMCEHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN8O3/c28-21-3-6-24-23(19-21)25(33-27(32-24)34-26(30)31)20-1-4-22(5-2-20)36-10-8-35(9-11-36)12-14-38-16-18-39-17-15-37-13-7-29/h1-6,19H,7-18,29H2,(H4,30,31,32,33,34).
What are the key properties of 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine has a molecular weight of 557.10 g/mol, XLogP of 1.99, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is sourced from PubChem (CID 86274202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).